7AIV

Crystal structure of Torpedo Californica acetylcholinesterase in complex with 4-{[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]methyl}-N-(4-hydroxy-3-methoxybenzyl)benzamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-02-10
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.8731
Spacegroup name	P 21 21 21
Unit cell lengths	92.030, 106.660, 151.470
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.984 - 2.550
R-factor	0.2104
Rwork	0.208
R-free	0.26230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xi4
RMSD bond length	0.006
RMSD bond angle	0.838
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.620
High resolution limit [Å]	2.550	2.550
Rmerge	0.105	0.655
Number of reflections	48442	11815
<I/σ(I)>	10.1	1.9
Completeness [%]	98.2
Redundancy	3.3
CC(1/2)	0.995	0.807

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	50 mM MES 28-32% PEG 200